8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

C15H8ClF2N5 — CID 166043300

IUPAC8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1ccc(Cl)c(F)c1C1=Nc2ncccc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8ClF2N5/c16-8-3-4-9(17)11(12(8)18)15-21-10-6-20-23-13(10)7-2-1-5-19-14(7)22-15/h1-6H,(H,20,23)(H,19,21,22)
InChIKeySGSKBRQCFWAYBB-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.91
Rot. Bonds1

About 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene

8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (PubChem CID 166043300) has the molecular formula C15H8ClF2N5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.

Molecular Properties

Compound Name8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
PubChem CID166043300
Molecular FormulaC15H8ClF2N5
Molecular Weight331.71 g/mol
Exact Mass331.04
IUPAC Name8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene
SMILESFc1ccc(Cl)c(F)c1C1=Nc2ncccc2-c2[nH]ncc2N1
InChIInChI=1S/C15H8ClF2N5/c16-8-3-4-9(17)11(12(8)18)15-21-10-6-20-23-13(10)7-2-1-5-19-14(7)22-15/h1-6H,(H,20,23)(H,19,21,22)
InChIKeySGSKBRQCFWAYBB-UHFFFAOYSA-N
XLogP3.91
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The IUPAC name of 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene (CID 166043300) is 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene.
What is the SMILES notation for 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The canonical SMILES for 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is Fc1ccc(Cl)c(F)c1C1=Nc2ncccc2-c2[nH]ncc2N1.
What is the InChIKey of 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
The InChIKey is SGSKBRQCFWAYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N5/c16-8-3-4-9(17)11(12(8)18)15-21-10-6-20-23-13(10)7-2-1-5-19-14(7)22-15/h1-6H,(H,20,23)(H,19,21,22).
What are the key properties of 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene?
8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene has a molecular weight of 331.71 g/mol, XLogP of 3.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-2,6-difluorophenyl)-3,4,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,8,11,13-hexaene is sourced from PubChem (CID 166043300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).